Information card for entry 4128971

Structure parameters

• Formula: C27 H40 Co F4 N P2
• Calculated formula: C27 H40 Co F4 N P2
• Title of publication: Cobalt-Catalyzed Borylation of Fluorinated Arenes: Thermodynamic Control of C(sp²)-H Oxidative Addition Results in <i>ortho</i>-to-Fluorine Selectivity.
• Authors of publication: Pabst, Tyler P.; Obligacion, Jennifer V.; Rochette, Étienne; Pappas, Iraklis; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 38
• Pages of publication: 15378 - 15389
• a: 18.7044 ± 0.001 Å
• b: 13.913 ± 0.0008 Å
• c: 23.4016 ± 0.0013 Å
• α: 90°
• β: 98.928 ± 0.002°
• γ: 90°
• Cell volume: 6016.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1411
• Residual factor for significantly intense reflections: 0.1151
• Weighted residual factors for significantly intense reflections: 0.2737
• Weighted residual factors for all reflections included in the refinement: 0.2957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No